tert-butyl 3-[amino-(5-ethoxy-3-pyridinyl)methyl]pyrrolidine-1-carboxylate

C17H27N3O3 — CID 107092643

IUPACtert-butyl 3-[amino-(5-ethoxy-3-pyridinyl)methyl]pyrrolidine-1-carboxylate
SMILESCCOc1cncc(C(N)C2CCN(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C17H27N3O3/c1-5-22-14-8-13(9-19-10-14)15(18)12-6-7-20(11-12)16(21)23-17(2,3)4/h8-10,12,15H,5-7,11,18H2,1-4H3
InChIKeyLXDJYSQCGGZYCO-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.74
Rot. Bonds4

About tert-butyl 3-[amino-(5-ethoxy-3-pyridinyl)methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[amino-(5-ethoxy-3-pyridinyl)methyl]pyrrolidine-1-carboxylate (PubChem CID 107092643) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is tert-butyl 3-[amino-(5-ethoxy-3-pyridinyl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[amino-(5-ethoxy-3-pyridinyl)methyl]pyrrolidine-1-carboxylate
PubChem CID107092643
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Nametert-butyl 3-[amino-(5-ethoxy-3-pyridinyl)methyl]pyrrolidine-1-carboxylate
SMILESCCOc1cncc(C(N)C2CCN(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C17H27N3O3/c1-5-22-14-8-13(9-19-10-14)15(18)12-6-7-20(11-12)16(21)23-17(2,3)4/h8-10,12,15H,5-7,11,18H2,1-4H3
InChIKeyLXDJYSQCGGZYCO-UHFFFAOYSA-N
XLogP2.74
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[amino-(4-methylphenyl)methyl]pyrrolidine-1-carboxylate
CID 105422160
tert-butyl 3-[methylamino(pyrimidin-5-yl)methyl]pyrrolidine-1-carboxylate
CID 107092259
tert-butyl 3-[amino(phenyl)methyl]piperidine-1-carboxylate
CID 102537949
tert-butyl (3S)-3-[(1S)-1-hydroxypropyl]pyrrolidine-1-carboxylate
CID 58104614
tert-butyl 3-(1-amino-3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 24730216
tert-butyl 3-(1-amino-2-ethoxyethyl)pyrrolidine-1-carboxylate
CID 107092558
tert-butyl (3S)-3-[(2S)-1-amino-1-oxobutan-2-yl]pyrrolidine-1-carboxylate
CID 166105503
tert-butyl 3-[amino-(2-fluoro-4,6-dimethylphenyl)methyl]pyrrolidine-1-carboxylate
CID 107092794
(2S)-2-amino-2-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid
CID 93087503
tert-butyl (3R)-3-[(2S)-3-[3-(hydroxymethyl)-5-methoxyphenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
CID 178043466
tert-butyl (3S)-3-propan-2-ylpyrrolidine-1-carboxylate
CID 139452592
tert-butyl 4-[(R)-amino-(4-fluorophenyl)methyl]piperidine-1-carboxylate
CID 95503611

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[amino-(5-ethoxy-3-pyridinyl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[amino-(5-ethoxy-3-pyridinyl)methyl]pyrrolidine-1-carboxylate (CID 107092643) is tert-butyl 3-[amino-(5-ethoxy-3-pyridinyl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[amino-(5-ethoxy-3-pyridinyl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[amino-(5-ethoxy-3-pyridinyl)methyl]pyrrolidine-1-carboxylate is CCOc1cncc(C(N)C2CCN(C(=O)OC(C)(C)C)C2)c1.
What is the InChIKey of tert-butyl 3-[amino-(5-ethoxy-3-pyridinyl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is LXDJYSQCGGZYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-5-22-14-8-13(9-19-10-14)15(18)12-6-7-20(11-12)16(21)23-17(2,3)4/h8-10,12,15H,5-7,11,18H2,1-4H3.
What are the key properties of tert-butyl 3-[amino-(5-ethoxy-3-pyridinyl)methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[amino-(5-ethoxy-3-pyridinyl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 321.42 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[amino-(5-ethoxy-3-pyridinyl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 107092643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).